GENERAL INFO

Title: Xe2TlF2-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472987
Program: Gaussian 16 EM64L-G16RevB.01
Author: Castro, Abril C.
Formula: F2TlXe2
Calculation type: Single point Structure
Method(s): UCCSD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1026.68933009 Eh

alpha-alpha T2 = 0.6485278329e-01 E2 = -0.3458134287e+00
alpha-beta T2 = 0.2836955157e+00 E2 = -0.1308558198e+01
beta-beta T2 = 0.7061533827e-01 E2 = -0.3369472243e+00
ANorm 0.1191286547e+01
E2 -0.1991318851e+01
EUMP2 -0.10286806489379e+04
Energy Value Units
HF -1026.6893301 Eh
MP2 -1028.6806489 Eh
MP3 -1028.5477807 Eh
MP4D -1028.5937699 Eh
MP4DQ -1028.5787853 Eh
PUHF -1026.6997506 Eh
PMP2-0 -1028.6870292 Eh
PMP3-0 -1028.5507252 Eh
MP4SDQ -1028.5953803 Eh
CCSD -1028.5861527 Eh
CCSD(T) -1028.6297136 Eh

Spin

S^2

S**2 before annihilation = 2.0517

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.1560 0.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2649 -42.5393 -65.6788 0.0000 0.0000 0.0000

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